CID 3070046

Brn 4594556

Structural Information

Molecular Formula
C23H16Cl2N4S
SMILES
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CSC5=CC=CC=C5
InChI
InChI=1S/C23H16Cl2N4S/c24-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)25)26-13-21-27-28-22(29(20)21)14-30-16-6-2-1-3-7-16/h1-12H,13-14H2
InChIKey
FCGASBQOWFUKKE-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.04727 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.05455 204.7
[M+Na]+ 473.03649 217.9
[M-H]- 449.03999 211.6
[M+NH4]+ 468.08109 214.2
[M+K]+ 489.01043 212.2
[M+H-H2O]+ 433.04453 193.0
[M+HCOO]- 495.04547 208.5
[M+CH3COO]- 509.06112 213.1
[M+Na-2H]- 471.02194 205.1
[M]+ 450.04672 208.6
[M]- 450.04782 208.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe